3-Bromo-5-nitrobenzamide

CAT: 0926-ECA32180Size: 10 gDry Ice: NoHazardous: No

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CAT#:0926-ECA32180Size:10 g

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CAS Number

54321-80-1

MDL Number

MFCD01529620

Smiles

C1=C (C=C (C=C1[N+] (=O) [O-]) Br) C (=O) N

Molecular Formula

C7H5BrN2O3

Molecular Weight

245.03 g/mol

Controlled

Chemical Information

3-Bromo-5-nitrobenzamide

CAS Number	54321-80-1
PubChem CID	3727797
IUPAC Name	3-bromo-5-nitrobenzamide
Molecular Formula	C7H5BrN2O3
Molecular Weight	245.03
XLogP	1.7
Topological Polar Surface Area	88.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	228

SMILES

C1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)N

InChI

InChI=1S/C7H5BrN2O3/c8-5-1-4(7(9)11)2-6(3-5)10(12)13/h1-3H,(H2,9,11)

InChIKey

WNYWPPUDAKYNIZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54321-80-1

CID: 3727797

Formula: C7H5BrN2O3

MW: 245.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.03
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	243.94835
Monoisotopic Mass	243.94835
Topological Polar Surface Area	88.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	228
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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FDD53053-01	4-Acetamido-3-fluoro-5-nitrobenzamide
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RAA58815-01	2-Chloro-5-nitrobenzamide
YCA53637-01	5-Amino-2-nitrobenzamide
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AKB15703-01	4- (Chloromethyl) -3-nitrobenzamide

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